2-ethoxycyclohexa-2,5-diene-1,4-dione

C8H8O3 — CID 5314264

IUPAC2-ethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H8O3/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
InChIKeyDFHHICWDTCBHEX-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.61
Rot. Bonds2

About 2-ethoxycyclohexa-2,5-diene-1,4-dione

2-ethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 5314264) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-ethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID5314264
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-ethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H8O3/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
InChIKeyDFHHICWDTCBHEX-UHFFFAOYSA-N
XLogP0.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethoxycyclohexa-2,5-diene-1,4-dione (CID 5314264) is 2-ethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethoxycyclohexa-2,5-diene-1,4-dione is CCOC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-ethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is DFHHICWDTCBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3.
What are the key properties of 2-ethoxycyclohexa-2,5-diene-1,4-dione?
2-ethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5314264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).